methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate

C15H13BrClN3O2 — CID 168548869

IUPACmethyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(C)c(C)c1Br
InChIInChI=1S/C15H13BrClN3O2/c1-7-4-10(17)13(11(16)8(7)2)20-6-9(5-18)12(19)14(20)15(21)22-3/h4,6H,19H2,1-3H3
InChIKeyNBYKDXROFNHEQD-UHFFFAOYSA-N
MW382.65 g/mol
LogP3.75
Rot. Bonds2

About methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168548869) has the molecular formula C15H13BrClN3O2 and a molecular weight of 382.65 g/mol. Its IUPAC name is methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168548869
Molecular FormulaC15H13BrClN3O2
Molecular Weight382.65 g/mol
Exact Mass380.99
IUPAC Namemethyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(C)c(C)c1Br
InChIInChI=1S/C15H13BrClN3O2/c1-7-4-10(17)13(11(16)8(7)2)20-6-9(5-18)12(19)14(20)15(21)22-3/h4,6H,19H2,1-3H3
InChIKeyNBYKDXROFNHEQD-UHFFFAOYSA-N
XLogP3.75
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547347
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168546977
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate
CID 168545725
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-1-(2-chloro-4-cyano-6-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546792
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
methyl 3-amino-4-cyano-1-(2,4-dibromo-3,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546365
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
CID 168545717
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate (CID 168548869) is methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(C)c(C)c1Br.
What is the InChIKey of methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is NBYKDXROFNHEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O2/c1-7-4-10(17)13(11(16)8(7)2)20-6-9(5-18)12(19)14(20)15(21)22-3/h4,6H,19H2,1-3H3.
What are the key properties of methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 382.65 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).